Gaussian 09 GINC-KIMIK2065 CBGUSER 000090390 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:9,10,11,12,15,16,13,14,7,8,4,5,6,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36C3C3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7s13;s8s14;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28312.inp" -scrdir="/scratch/" chk=000090390.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 2 3 6 4 7 5 8 9 10 17 11 12 18 13 14 15 19 16 20 21 22 23 24 25 26 27 28 29 30 31 32 15 33 16 34 35 36 1.4044 1.4044 1.4153 1.4975 1.3951 1.4976 1.3952 1.5392 1.5392 1.0226 1.5392 1.5392 1.1 1.4044 1.4044 1.3918 1.0866 1.3917 1.087 1.0978 1.0974 1.0942 1.0942 1.0975 1.0976 1.0901 1.0981 1.1061 1.1061 1.0982 1.09 1.3952 1.088 1.3951 1.088 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 3 1 1 4 1 1 5 2 2 2 9 9 10 3 3 3 11 11 12 1 1 13 2 2 15 3 3 16 4 4 4 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 15 6 6 16 7 7 13 8 8 14 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 6 6 4 7 7 5 8 8 9 10 17 10 17 17 11 12 18 12 18 18 13 14 14 15 19 19 16 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 13 35 35 14 36 36 121.4477 119.2782 119.2741 124.3066 120.6783 115.0151 124.3311 120.6788 114.9901 112.445 112.4606 131.012 110.1261 94.0672 94.1182 112.4503 112.4638 109.8219 110.127 105.777 105.7708 119.2741 119.2782 121.4477 120.0465 121.9216 118.032 120.0424 121.599 118.3586 110.4583 112.1326 114.3134 105.3674 105.2914 108.6866 114.3021 112.1305 110.4709 108.6794 105.2986 105.3698 116.0043 117.8041 103.4599 117.2154 97.7429 98.9854 103.4606 117.8173 116.0107 98.9707 97.7335 117.209 120.6788 120.5388 118.7824 120.6742 120.5315 118.7943 120.0442 120.0348 119.9211 120.0523 120.0272 119.9205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 6 6 2 2 6 6 2 2 3 3 1 1 1 7 7 7 1 1 4 4 1 1 1 8 8 8 1 1 5 5 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 1 1 14 14 1 1 13 13 2 2 19 19 3 3 20 20 6 6 33 33 6 6 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 7 4 7 5 8 5 8 13 14 13 14 9 10 17 9 10 17 15 19 15 19 11 12 18 11 12 18 16 20 16 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 13 35 13 35 14 36 14 36 7 35 7 35 8 36 8 36 0.0192 -179.9952 -179.981 0.0047 -0.0048 180.0 179.9954 0.0001 -0.0045 -179.9953 179.9953 0.0045 -117.5004 117.4964 -0.0525 62.5132 -62.49 179.9611 -0.0001 -179.9951 179.9869 -0.0082 62.5169 -62.4942 -179.9889 -117.4876 117.5012 0.0065 -0.0048 -179.9999 179.9995 0.0044 -76.1598 166.6415 42.3574 50.1126 -67.086 168.6299 146.0093 28.8106 -95.4735 -42.3804 -166.6439 76.1477 -168.644 67.0925 -50.116 95.4947 -28.7688 -145.9772 -7.3073 -153.6653 98.4101 118.9741 -27.3839 -135.3085 -127.176 86.4661 -21.4585 -98.433 153.654 7.2762 135.2932 27.3803 -118.9976 21.4392 -86.4737 127.1484 -0.0002 -179.9955 179.9904 -0.0049 -0.0046 -179.9985 -179.9952 0.0109 -0.0047 179.9987 179.9905 -0.0061 0.0047 -179.9953 180.0 0.0 0.0049 -179.9985 -179.9998 -0.0032 0.0 180.0 179.994 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 205 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8884 LenP2D= 30157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.79D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00226 0.00245 0.00258 0.01101 0.01289 0.01618 0.01680 0.01995 0.02033 0.02088 0.02093 0.02096 0.02155 0.02162 0.02168 0.02170 0.02180 0.02181 0.02852 0.03012 0.04239 0.04868 0.05002 0.05023 0.05367 0.05396 0.05443 0.05486 0.05494 0.05638 0.05669 0.05813 0.05926 0.12033 0.14311 0.15289 0.15807 0.15942 0.15981 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16020 0.16042 0.16071 0.16102 0.16295 0.16674 0.16924 0.17354 0.18569 0.18977 0.22048 0.22131 0.22962 0.23788 0.24212 0.24388 0.24983 0.26491 0.28179 0.28624 0.29163 0.29455 0.32394 0.33019 0.33233 0.33666 0.33888 0.33901 0.33960 0.33964 0.33990 0.34186 0.34248 0.34344 0.34745 0.34972 0.35039 0.35099 0.35214 0.35264 0.35322 0.35366 0.35671 0.37912 0.41055 0.42095 0.43601 0.44225 0.44437 0.45650 0.45878 0.46198 0.46661 0.46890 0.49231 1.18925 RFO step: Lambda=-2.63895914D-07. 1 2 0.00099346 0.00000080 0.00000081 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.76728 2.78694 2.78468 2.90718 2.65997 2.93733 2.66623 2.93669 2.93678 2.06247 2.94421 2.94433 2.09408 2.70664 2.70825 2.67966 2.07057 2.68612 2.07236 2.08839 2.09113 2.08911 2.08909 2.09112 2.08838 2.07878 2.09172 2.08928 2.08927 2.09170 2.07865 2.62427 2.07186 2.61892 2.07185 2.06945 2.06937 2.24048 2.01576 2.02694 2.20605 2.08863 1.98850 2.27530 2.06290 1.94498 1.94998 1.95009 1.90340 1.92951 1.86322 1.86329 2.01074 2.01162 1.79927 2.01497 1.78920 1.78923 2.12602 2.12945 2.02771 2.16043 2.06341 2.05935 2.17564 2.05849 2.04906 1.94828 1.92577 1.94204 1.87904 1.87558 1.89069 1.94208 1.92586 1.94821 1.89069 1.87556 1.87900 2.00738 1.90977 1.91085 1.87871 1.87075 1.88228 1.91101 1.90959 2.00759 1.88224 1.87079 1.87851 2.10978 2.06274 2.11066 2.10377 2.06532 2.11409 2.06575 2.10066 2.11677 2.06766 2.09548 2.12004 -0.00051 -3.14144 3.14084 -0.00010 -0.00088 3.14085 3.14096 -0.00049 0.00042 -3.14097 -3.14139 0.00041 -2.05480 2.05637 0.00071 1.08617 -1.08585 -3.14151 -0.00026 3.14114 -3.14127 0.00013 1.20903 -1.20563 -3.14010 -1.93270 1.93582 0.00136 0.00018 -3.14156 -3.14130 0.00015 -1.12925 3.06527 0.96602 1.05423 -1.03444 -3.13368 3.07447 0.98581 -1.11344 -0.96566 -3.06498 1.12958 3.13411 1.03479 -1.05383 1.11391 -0.98541 -3.07403 -1.17509 2.99146 0.93200 1.23816 -0.87848 -2.93794 -3.11511 1.05143 -1.00802 -0.93199 -2.99138 1.17542 2.93832 0.87893 -1.23746 1.00842 -1.05097 3.11583 -0.00041 3.14148 3.14099 -0.00031 0.00001 3.14153 -3.14138 0.00013 0.00029 -3.14142 -3.14111 0.00036 0.00026 -3.14149 -3.14118 0.00025 0.00005 -3.14142 3.14134 -0.00013 -0.00035 3.14140 3.14132 -0.00011 -0.00012 -0.00012 -0.00007 -0.00006 -0.00002 0.00003 -0.00002 -0.00004 -0.00007 -0.00002 0.00006 0.00001 0.00004 0.00004 0.00000 0.00006 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00003 0.00009 -0.00005 0.00003 0.00002 -0.00015 -0.00001 0.00016 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 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0.00000 -0.00023 -0.00016 -0.00005 -0.00006 -0.00017 -0.00018 0.00003 -0.00006 0.00005 -0.00004 -0.00026 -0.00026 0.00008 0.00008 -0.00002 0.00007 -0.00009 0.00000 2.76711 2.78678 2.78456 2.90697 2.65992 2.93744 2.66620 2.93660 2.93660 2.06239 2.94447 2.94437 2.09415 2.70670 2.70823 2.67975 2.07061 2.68615 2.07236 2.08841 2.09115 2.08913 2.08912 2.09115 2.08841 2.07878 2.09167 2.08929 2.08929 2.09168 2.07875 2.62427 2.07186 2.61889 2.07186 2.06946 2.06937 2.24031 2.01574 2.02714 2.20607 2.08874 1.98838 2.27502 2.06284 1.94532 1.94996 1.95006 1.90323 1.92968 1.86324 1.86332 2.01116 2.01163 1.79928 2.01486 1.78907 1.78890 2.12607 2.12931 2.02781 2.16035 2.06349 2.05934 2.17559 2.05841 2.04918 1.94831 1.92584 1.94199 1.87903 1.87554 1.89068 1.94201 1.92584 1.94830 1.89069 1.87554 1.87901 2.00752 1.90968 1.91088 1.87838 1.87105 1.88222 1.91092 1.90949 2.00767 1.88221 1.87112 1.87832 2.10973 2.06278 2.11068 2.10381 2.06528 2.11410 2.06575 2.10062 2.11682 2.06768 2.09554 2.11996 -0.00067 3.14111 3.14093 -0.00047 -0.00086 3.14099 3.14072 -0.00061 0.00050 -3.14106 -3.14108 0.00055 -2.05483 2.05616 0.00058 1.08659 -1.08561 -3.14118 0.00013 -3.14154 -3.14130 0.00022 1.20888 -1.20614 -3.14023 -1.93296 1.93520 0.00112 0.00023 -3.14154 -3.14115 0.00027 -1.13107 3.06340 0.96415 1.05248 -1.03624 -3.13548 3.07286 0.98414 -1.11510 -0.96395 -3.06322 1.13127 3.13574 1.03647 -1.05222 1.11541 -0.98386 -3.07255 -1.17376 2.99318 0.93383 1.23989 -0.87635 -2.93570 -3.11389 1.05305 -1.00630 -0.93272 -2.99197 1.17510 2.93700 0.87776 -1.23836 1.00750 -1.05174 3.11532 -0.00016 3.14139 3.14140 -0.00023 -0.00005 3.14153 3.14157 -0.00003 0.00024 -3.14148 -3.14128 0.00018 0.00029 -3.14155 -3.14113 0.00022 -0.00022 3.14150 3.14142 -0.00005 -0.00037 3.14147 3.14123 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000030 0.004284 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.177244e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 2 3 6 4 7 5 8 9 10 17 11 12 18 13 14 15 19 16 20 21 22 23 24 25 26 27 28 29 30 31 32 15 33 16 34 35 36 1.4644 1.4748 1.4736 1.5384 1.4076 1.5544 1.4109 1.554 1.5541 1.0914 1.558 1.5581 1.1081 1.4323 1.4331 1.418 1.0957 1.4214 1.0966 1.1051 1.1066 1.1055 1.1055 1.1066 1.1051 1.1 1.1069 1.1056 1.1056 1.1069 1.1 1.3887 1.0964 1.3859 1.0964 1.0951 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 3 1 1 4 1 1 5 2 2 2 9 9 10 3 3 3 11 11 12 1 1 13 2 2 15 3 3 16 4 4 4 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 15 6 6 16 7 7 13 8 8 14 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 6 6 4 7 7 5 8 8 9 10 17 10 17 17 11 12 18 12 18 18 13 14 14 15 19 19 16 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 13 35 35 14 36 36 128.3702 115.4944 116.1354 126.3974 119.6698 113.9328 130.3652 118.1955 111.4393 111.7254 111.7318 109.0568 110.5526 106.7546 106.7588 115.2067 115.2573 103.0907 115.4496 102.5139 102.5151 121.8119 122.0086 116.1795 123.7834 118.2248 117.9918 124.655 117.9426 117.4024 111.628 110.3388 111.2706 107.6609 107.4627 108.3285 111.2729 110.3435 111.6239 108.3284 107.4619 107.6585 115.0144 109.4217 109.4834 107.6424 107.1861 107.8468 109.4928 109.4117 115.0264 107.8442 107.1883 107.6305 120.8815 118.1865 120.932 120.5371 118.3342 121.1287 118.359 120.359 121.282 118.4683 120.0624 121.4693 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 6 6 2 2 6 6 2 2 3 3 1 1 1 7 7 7 1 1 4 4 1 1 1 8 8 8 1 1 5 5 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 1 1 14 14 1 1 13 13 2 2 19 19 3 3 20 20 6 6 33 33 6 6 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 7 4 7 5 8 5 8 13 14 13 14 9 10 17 9 10 17 15 19 15 19 11 12 18 11 12 18 16 20 16 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 13 35 13 35 14 36 14 36 7 35 7 35 8 36 8 -0.0292 180.0086 179.9567 -0.0055 -0.0504 179.9577 179.9637 -0.0282 0.0241 -179.9642 -179.9882 0.0236 -117.7314 117.8214 0.0404 62.2327 -62.2146 -179.9955 -0.0149 -180.0258 -179.9816 0.0074 69.2723 -69.0778 -179.9143 -110.7354 110.9145 0.078 0.0103 -179.9982 -179.9831 0.0084 -64.7013 175.6268 55.349 60.4027 -59.2691 -179.5469 176.1543 56.4825 -63.7953 -55.3281 -175.6105 64.7202 179.5716 59.2892 -60.3802 63.8226 -56.4598 -176.1292 -67.3275 171.3978 53.3996 70.9415 -50.3333 -168.3315 -178.4826 60.2426 -57.7556 -53.3989 -171.3935 67.3465 168.3535 50.3588 -70.9011 57.7783 -60.2164 178.5236 -0.0233 179.9934 179.9656 -0.0177 0.0009 179.9965 180.012 0.0077 0.0168 -179.9902 -179.9724 0.0207 0.0149 -179.9941 -179.9766 0.0144 0.0026 180.0096 179.9854 -0.0075 -0.0202 179.9889 179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17421 0.81357 0.75119 0.44949 0.93408 0.93561 0.80006 0.00626 0.04961 0.21478 1.17433 0.81366 0.75752 0.37972 0.91706 0.93355 0.76364 -0.26551 -0.18080 0.22874 1.17433 0.81368 0.75797 0.37674 0.92648 0.92484 0.76206 -0.13619 -0.26358 0.19678 1.17412 0.81390 0.72518 0.54051 0.86270 0.98984 0.84894 0.05217 0.17263 -0.03944 1.17427 0.81398 0.72007 0.63270 0.87973 0.91360 0.85014 0.02147 0.22122 0.03408 1.17427 0.81371 0.75878 0.37785 0.93481 0.94121 0.77651 -0.28852 -0.15922 0.20433 1.17430 0.81395 0.75077 0.53658 0.94183 0.93836 0.77132 0.17849 0.08166 0.23668 1.17434 0.81395 0.75328 0.52963 0.93020 0.94179 0.77020 0.08460 0.23077 0.26210 1.17425 0.81419 0.72628 0.69861 0.90287 0.91711 0.89046 0.21686 0.24384 0.16975 1.17425 0.81419 0.72628 0.69860 0.90286 0.91717 0.89045 0.21686 0.24375 0.16977 1.17423 0.81409 0.72329 0.72378 0.89533 0.93621 0.88472 0.20472 0.26679 0.20786 1.17423 0.81409 0.72329 0.72376 0.89527 0.93627 0.88477 0.20470 0.26681 0.20796 1.17433 0.81396 0.74962 0.56516 0.94225 0.92523 0.76808 0.20256 0.09100 0.25018 1.17433 0.81396 0.74999 0.56389 0.93558 0.93172 0.76729 0.14727 0.15083 0.25093 1.17436 0.81407 0.75201 0.53315 0.93026 0.94693 0.75493 -0.02873 0.16315 0.24924 1.17436 0.81408 0.75377 0.51542 0.94119 0.93425 0.75492 0.09240 0.02485 0.24459 0.54403 0.17414 0.52591 0.22460 0.52123 0.23337 0.52164 0.23632 0.51764 0.26938 0.51708 0.27232 0.51667 0.25661 0.51665 0.25668 0.51704 0.27238 0.51771 0.26922 0.51777 0.22066 0.51462 0.26225 0.51861 0.23974 0.51864 0.23968 0.51458 0.26233 0.51783 0.22051 0.52019 0.23895 0.52016 0.23941 0.52162 0.24926 0.52149 0.24895 0.6461 -0.6242 0.0000 0.8984 -90.4560 -90.2596 -102.4377 -1.7552 -0.0005 -0.0010 3.9284 4.1249 -8.0533 -1.7552 -0.0005 -0.0010 -62.9999 16.6883 -0.0043 -22.2746 -1.3590 -0.0066 -8.9801 1.1041 0.0012 -0.0032 -2197.6647 -1577.5815 -463.7041 -21.6008 -0.0025 20.3560 0.0095 -0.0028 0.0033 -633.3779 -503.3329 -393.3012 -0.0072 -0.0026 -1.3706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:9,10,11,12,15,16,13,14,7,8,4,5,6,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36C3C3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7s13;s8s14;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.464382 0.000000 1.474785 2.645859 0.000000 2.680428 1.538411 3.293730 0.000000 2.749614 3.390678 1.554368 3.318894 0.000000 1.473591 2.484654 2.502209 3.958019 4.010846 0.000000 2.483223 1.407597 3.889290 2.470817 4.788370 2.797460 0.000000 2.476271 3.876174 1.410907 4.693133 2.451513 2.791651 4.947351 0.000000 3.735361 2.559611 4.368572 1.554028 4.303890 4.870505 3.035812 5.721935 0.000000 3.736128 2.559750 4.369518 1.554077 4.304018 4.871560 3.035796 5.723495 2.554577 0.000000 3.492394 3.783889 2.627963 3.366127 1.558007 4.794009 5.122553 3.534872 3.782531 4.586768 0.000000 3.491961 3.782470 2.628757 3.364689 1.558075 4.793937 5.120996 3.537107 4.585487 3.781123 2.634625 0.000000 2.539306 2.860817 3.839477 4.387418 5.269973 1.432292 2.410391 4.221583 5.108305 5.109005 5.919911 5.919204 0.000000 2.542471 3.825760 2.884908 5.208759 4.416889 1.433146 4.227911 2.412289 6.141470 6.143044 5.324258 5.325262 2.432405 0.000000 2.922466 2.492359 4.390227 3.825456 5.597173 2.453926 1.418014 5.121648 4.361809 4.362055 6.068928 6.067624 1.388705 3.722086 0.000000 2.918912 4.374693 2.508372 5.515246 3.822697 2.448036 5.123075 1.421432 6.506548 6.508411 4.822870 4.824951 3.716725 1.385875 4.896151 0.000000 2.767615 2.157387 2.848092 1.091412 2.431676 4.212750 3.384371 4.244718 2.141040 2.141139 2.449624 2.448399 4.945259 5.267100 4.634586 5.292154 0.000000 3.531816 4.400760 2.103396 4.426781 1.108137 4.575511 5.772616 2.332820 5.369397 5.369244 2.098459 2.098534 5.940096 4.650917 6.450022 3.746768 3.524651 0.000000 3.468972 2.154225 4.789107 2.587674 5.476135 3.893089 1.095696 5.944854 2.805412 2.805115 5.648940 5.647223 3.392952 5.322959 2.160965 6.202640 3.653933 6.524490 0.000000 3.466873 4.784829 2.154843 5.384652 2.538341 3.888070 5.949783 1.096646 6.386988 6.388543 3.579340 3.582312 5.317227 3.390533 6.203693 2.158227 4.753680 1.928729 6.906533 0.000000 4.211177 2.871935 5.110849 2.214117 5.263198 5.114715 2.802828 6.429077 1.105131 2.825058 4.839072 5.511212 5.039542 6.473688 4.052870 7.041458 3.077355 6.341684 2.235464 7.197663 0.000000 4.635986 3.516623 5.053264 2.198845 4.664847 5.873695 4.062296 6.426032 1.106579 2.796849 3.967181 4.746929 6.182287 7.104751 5.425357 7.348873 2.459357 5.692129 3.716826 6.966171 1.785455 0.000000 3.659861 2.793346 4.180846 2.209896 4.172190 4.720361 3.352383 5.422146 1.105512 3.525655 3.403477 4.809648 5.052024 5.874079 4.491322 6.178225 2.520755 5.148034 3.353712 6.056348 1.782335 1.793339 0.000000 3.661095 2.793390 4.182580 2.209959 4.172611 4.722026 3.352040 5.424994 3.525652 1.105498 4.811021 3.402410 5.052936 5.876742 4.491378 6.181527 2.521073 5.147967 3.352953 6.059252 3.845187 3.814253 4.387455 0.000000 4.636558 3.516752 5.053969 2.198944 4.664804 5.874542 4.062389 6.427294 2.797095 1.106572 4.747949 3.965754 6.182893 7.106052 5.425640 7.350421 2.459392 5.691798 3.716782 6.967441 3.166073 2.583029 3.814365 1.793321 0.000000 4.212048 2.872185 5.111821 2.214102 5.263365 5.115973 2.802963 6.430680 2.824824 1.105121 5.512537 4.837700 5.040510 6.475464 4.053350 7.043449 3.077379 6.341623 2.235150 7.199238 2.645834 3.165449 3.845104 1.782307 1.785415 0.000000 3.421599 3.293663 3.016742 2.623437 2.255411 4.779043 4.525979 4.163968 2.746918 3.924319 1.100041 3.050852 5.698410 5.566542 5.609360 5.327590 1.857471 3.072860 4.893340 4.432289 3.819209 2.904663 2.376737 4.375029 4.047033 4.766701 0.000000 4.522804 4.741381 3.559317 4.086077 2.190769 5.850121 6.087846 4.347425 4.425950 5.107754 1.106888 2.816246 6.992927 6.327881 7.106294 5.706469 3.069015 2.414818 6.526786 4.165726 5.524662 4.348727 4.131474 5.313750 5.047997 6.103593 1.781390 0.000000 3.717160 4.219957 2.831581 4.085639 2.190610 4.799296 5.470090 3.419059 4.317785 5.454504 1.105597 3.560698 5.949465 5.146474 6.243402 4.578526 3.329524 2.397670 6.083211 3.410939 5.300969 4.619077 3.679782 5.711488 5.706693 6.293327 1.775148 1.788199 0.000000 3.716303 4.217586 2.832762 4.083416 2.190788 4.799000 5.467375 3.422951 5.452576 4.315315 3.560796 1.105592 5.948066 5.148100 6.241017 4.582165 3.327838 2.398049 6.080249 3.416291 6.291183 5.705102 5.709665 3.677386 4.616734 5.298494 4.063968 3.777160 4.348468 0.000000 4.522497 4.740457 3.559771 4.085239 2.190694 5.850024 6.086772 4.348929 5.107249 4.424855 2.816278 1.106883 6.992372 6.328547 7.105340 5.707926 3.068375 2.414559 6.525615 4.167847 6.103049 5.047777 5.313165 4.130504 4.347561 5.523570 3.316292 2.545386 3.776942 1.788160 0.000000 3.421650 3.292260 3.017989 2.621517 2.255564 4.779582 4.524441 4.166610 3.922301 2.745328 3.050690 1.099974 5.698194 5.568269 5.608310 5.330310 1.855649 3.072956 4.891458 4.435389 4.764806 4.045081 4.372906 2.376075 2.902906 3.817745 3.073374 3.315730 4.063901 1.775117 1.781197 0.000000 3.515446 3.956914 4.678667 5.483476 6.177794 2.176460 3.418113 4.796957 6.162533 6.163366 6.867324 6.866834 1.096379 2.602163 2.166976 3.987033 6.027961 6.743547 4.313628 5.864499 6.035028 7.247452 6.056016 6.057154 7.248187 6.036156 6.707631 7.947861 6.803134 6.802098 7.947441 6.707705 0.000000 3.518842 4.663480 3.981004 6.124339 5.512284 2.178860 4.802605 3.421350 6.995857 6.997473 6.391896 6.392846 2.605175 1.096374 3.993111 2.166487 6.280467 5.710943 5.871342 4.311245 7.210741 8.005545 6.719422 6.722107 8.006912 7.212613 6.603144 7.404582 6.155727 6.157257 7.405220 6.604846 2.292815 0.000000 4.017266 3.472496 5.485263 4.654133 6.676558 3.455037 2.186255 6.184556 5.011425 5.011479 7.096147 7.094674 2.169581 4.601515 1.095105 5.858363 5.558406 7.542987 2.485859 7.272958 4.484937 6.044696 5.189674 5.189374 6.044859 4.485194 6.566585 8.124780 7.262452 7.259766 8.123682 6.565315 2.520904 4.678106 0.000000 4.013473 5.469719 3.482918 6.591771 4.630161 3.451798 6.187406 2.186119 7.569865 7.571985 5.617156 5.619806 4.600612 2.168946 5.861632 1.095061 6.315288 4.331341 7.273533 2.474847 8.119203 8.393841 7.195984 7.199757 8.395641 8.121465 6.230374 6.415857 5.272715 5.277451 6.417799 6.233655 4.677713 2.524329 6.768661 0.000000 0.6179200 0.5484869 0.3348244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8806 LenP2D= 29416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.86D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -620.370744473440 -620.479865743188 -0.109121269748 -620.704600940569 -0.224735197382 -620.701559475312 0.003041465258 -620.727895857274 -0.026336381962 -620.730051954612 -0.002156097338 -620.730125499237 -0.000073544625 -620.730146787095 -0.000021287857 -620.730147889758 -0.000001102663 -620.730281207474 -0.000133317717 -620.730281512705 -0.000000305230 -620.730281411362 0.000000101343 -620.730281582523 -0.000000171161 -620.730281584325 -0.000000001802 -620.730281584683 -0.000000000358 -620.730281584733 -0.000000000050 -620.730281584746 -0.000000000013 -620.730281584732 0.000000000015 -620.730281585 18 6.188817636964e+02 -3.702174724388e+03 1.331648197618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54201759e-01 -2.45595184e-01 4.06929918e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007485920 -0.001268710 0.000002872 0.025694699 0.003284455 -0.000030869 -0.004170422 -0.040772066 -0.000030446 0.039590230 0.059376591 0.000081792 0.026808493 0.003207886 0.000015579 -0.010093364 0.005504677 0.000015850 0.007984263 -0.003111094 -0.000001849 0.009052336 -0.001749596 0.000009091 0.010033371 0.035869319 0.005167177 0.009984555 0.035636598 -0.005194383 -0.021008669 -0.053980594 0.042135078 -0.020897192 -0.054074521 -0.042124987 -0.000801609 0.022251277 0.000004444 -0.019089654 -0.015773286 -0.000012534 -0.021755043 0.007861651 -0.000003836 -0.023729352 0.013916682 -0.000000383 -0.024469996 -0.047972952 -0.000038911 -0.006277294 -0.000846048 0.000007540 0.006717486 -0.000495786 0.000002694 0.004735328 -0.005285683 -0.000001623 0.002513750 0.008793759 0.001586477 0.003241838 -0.005105321 -0.000026618 -0.003578005 -0.003034559 0.003088437 -0.003558432 -0.003020808 -0.003072320 0.003203104 -0.005080516 0.000034801 0.002532165 0.008899034 -0.001564366 0.007814200 0.012201649 -0.005402700 0.003255988 0.011583473 -0.004917230 -0.002393125 -0.009494026 0.006168931 -0.002410625 -0.009538969 -0.006184103 0.003190666 0.011592982 0.004935416 0.007772856 0.012295128 0.005349535 -0.006423687 -0.000057119 -0.000002142 -0.004036778 0.004967358 0.000004053 -0.000998393 0.006595976 0.000000813 -0.005919610 -0.003176841 -0.000001282 0.059376591 0.016273717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -620.826029303494 -620.826103633279 -0.000074329785 -620.826345412898 -0.000241779619 -620.826345310936 0.000000101962 -620.826345797855 -0.000000486920 -620.826345939598 -0.000000141742 -620.826345980309 -0.000000040711 -620.826345983593 -0.000000003284 -620.826345983842 -0.000000000249 -620.826345983850 -0.000000000008 -620.826345983856 -0.000000000006 -620.826345984 11 6.173867573840e+02 -3.602836891276e+03 1.282848781418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.920413 -9.913950 -9.910970 -9.909886 -9.909432 -9.899903 -9.898622 -9.898355 -9.898050 -9.897121 -9.896189 -9.894013 -9.881305 -9.881292 -9.881152 -9.881141 -0.788170 -0.748579 -0.731651 -0.707785 -0.673146 -0.664366 -0.635445 -0.616854 -0.609897 -0.564649 -0.557298 -0.542951 -0.516395 -0.482551 -0.454199 -0.446653 -0.435700 -0.411271 -0.396897 -0.382332 -0.378462 -0.375969 -0.367536 -0.367094 -0.359743 -0.351924 -0.341494 -0.332368 -0.331689 -0.327672 -0.325497 -0.301107 -0.300293 -0.297421 -0.290863 -0.278093 -0.274920 -0.269350 -0.267146 -0.238592 -0.215653 -0.182165 -0.063223 -0.036430 -0.004339 0.053679 0.082485 0.088524 0.093492 0.097590 0.114105 0.115429 0.122122 0.124601 0.126583 0.127448 0.136172 0.143101 0.143894 0.151993 0.152880 0.166499 0.172171 0.174826 0.180492 0.184693 0.185915 0.190990 0.197597 0.201448 0.210655 0.215816 0.220010 0.228504 0.233406 0.247284 0.253798 0.268074 0.269794 0.276221 0.279925 0.289707 0.305028 0.309318 0.315362 0.318163 0.330172 0.331925 0.342887 0.343723 0.354251 0.362097 0.369927 0.370903 0.374509 0.379687 0.381871 0.391472 0.393838 0.398657 0.405129 0.413557 0.425057 0.427066 0.434728 0.438493 0.443722 0.450533 0.460113 0.464217 0.480052 0.498982 0.500286 0.511588 0.534748 0.547410 0.565127 0.569353 0.582019 0.614514 0.620651 0.634849 0.648299 0.652205 0.665702 0.675024 0.698492 0.732909 0.777414 0.809300 0.816857 0.845963 0.857635 0.915890 0.922635 0.940889 0.962668 0.963518 0.983058 0.984450 0.990312 1.001913 1.011759 1.057569 1.070568 1.087282 1.091434 1.101334 1.124927 1.130511 1.145463 1.150610 1.163986 1.200317 1.202446 1.229507 1.231070 1.247538 1.264172 1.280094 1.293285 1.333008 1.352602 1.360676 1.371241 1.477435 1.498705 1.525256 22.315876 22.500124 22.571644 22.578172 22.608803 22.622957 22.628158 22.637198 22.655734 22.684211 22.700581 22.708650 22.722540 22.754194 22.792279 22.800636 15.955685 15.955972 15.953807 15.954952 15.958941 15.957286 15.953918 15.954280 15.954302 15.953910 15.954022 15.953516 15.955977 15.956968 15.956315 15.957272 1.452866 1.462936 1.389227 1.443035 1.523343 1.624177 1.596334 1.323534 1.360978 1.478989 1.409519 1.399069 1.345159 1.382080 1.322759 1.147534 1.177030 1.122412 1.129746 1.157783 1.104047 1.165205 0.998055 0.978572 1.317559 1.298109 0.970023 1.242082 1.022911 1.007288 1.267410 1.309765 1.164793 1.158999 1.406314 1.078693 1.305260 1.307589 1.442669 1.176713 1.168769 1.266920 1.413952 1.422244 1.461981 1.568952 1.112289 1.082825 1.049168 1.145376 1.226200 0.881897 1.109197 1.178729 1.567199 1.165080 1.079423 1.123120 1.100135 1.047346 1.035840 1.394839 1.020759 1.359195 1.307541 1.060553 1.030117 1.287522 1.274119 1.135373 1.497488 1.056273 1.091977 1.101832 1.320794 1.151296 1.200034 1.267056 1.484428 1.659843 1.362491 1.593274 1.306819 1.580291 1.434182 1.809350 1.727705 1.224617 1.646249 1.421005 1.628236 1.713913 1.456184 1.560667 1.786990 2.006724 1.663079 1.726970 2.087146 1.345661 1.885713 2.194391 2.303148 2.081844 2.121203 2.191833 2.321134 1.581240 2.532691 2.386303 1.677006 1.498179 2.010499 2.026211 1.898114 1.620508 1.748085 1.899462 2.526002 1.859102 2.239377 2.610691 1.644908 3.545348 2.325655 2.979480 2.595124 2.168993 2.073114 2.405147 2.178437 2.335941 2.671356 2.908485 2.787034 2.984625 2.962207 3.142672 3.149301 2.977869 2.958742 2.881525 2.856567 2.688824 2.689818 2.792392 2.568857 2.789537 2.744676 2.557883 2.608355 2.595768 2.637739 2.533911 2.752217 2.840998 2.541983 2.986443 3.133431 2.969142 3.081852 2.891027 2.768730 2.683592 2.825467 2.914965 2.997451 2.968671 57.411725 57.405678 57.404986 57.411371 57.403202 57.408351 57.397474 57.403681 57.396251 57.387052 57.405667 57.398319 57.390948 57.398638 57.392839 57.377906 6.173867573840D+02 PT4517.500S 2017-06-16T20:52:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.128858 0.478094 0.466881 -0.140548 -0.261257 0.466267 -0.423936 -0.490850 -0.754211 -0.754191 -0.831031 -0.831150 -0.482348 -0.485776 -0.289361 -0.249836 0.281836 0.249496 0.245400 0.242042 0.212976 0.210598 0.226715 0.226666 0.210571 0.213068 0.261570 0.223130 0.241650 0.241681 0.223093 0.261655 0.240863 0.240423 0.229119 0.229557 0.00000 -9.89990 -9.89862 -9.89835 -9.89805 -9.89712 -9.89619 -9.89401 -9.88131 -9.88129 -9.88115 -9.88114 -0.78817 -0.74858 -0.73165 -0.70779 -0.67315 -0.66437 -0.63544 -0.61685 -0.60990 -0.56465 -0.55730 -0.54295 -0.51640 -0.48255 -0.45420 -0.44665 -0.43570 -0.41127 -0.39690 -0.38233 -0.37846 -0.37597 -0.36754 -0.36709 -0.35974 -0.35192 -0.34149 -0.33237 -0.33169 -0.32767 -0.32550 -0.30111 -0.30029 -0.29742 -0.29086 -0.27809 -0.27492 -0.26935 -0.26715 -0.23859 -0.21565 -0.18217 -0.06322 -0.03643 -0.00434 0.05368 0.08249 0.08852 0.09349 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.92041 -9.91395 -9.91097 -9.90989 -9.90943 -9.89990 -9.89862 -9.89835 -9.89805 -9.89712 -9.89619 -9.89401 -9.88131 -9.88129 -9.88115 -9.88114 -0.78817 -0.74858 -0.73165 -0.70779 -0.67315 -0.66437 -0.63544 -0.61685 -0.60990 -0.56465 -0.55730 -0.54295 -0.51640 -0.48255 -0.45420 -0.44665 -0.43570 -0.41127 -0.39690 -0.38233 -0.37846 -0.37597 -0.36754 -0.36709 -0.35974 -0.35192 -0.34149 -0.33237 -0.33169 -0.32767 -0.32550 -0.30111 -0.30029 -0.29742 -0.29086 -0.27809 -0.27492 -0.26935 -0.26715 -0.23859 -0.21565 -0.18217 -0.06322 -0.03643 -0.00434 0.05368 0.08249 0.08852 0.09349 0.09759 0.11411 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-0.13078 -0.00197 -0.34844 0.64046 0.00130 0.00795 -0.70303 -1.49439 -0.09151 -0.00018 -0.00196 -0.03294 1.31722 -0.00088 0.04681 0.39377 -0.00167 1.75466 0.36596 -1.25308 -0.07666 -0.24298 -1.85222 -0.11440 -1.13231 0.35647 -0.57768 0.03269 0.38708 -1.12029 0.04711 0.00189 0.00450 1.17629 1.18184 0.25571 0.14911 -0.52479 0.60155 -1.06207 0.00504 -0.20122 -0.06557 0.00198 2.05276 0.01178 0.02518 -0.05921 1.56237 -0.07817 -0.00538 -1.50339 -0.27874 0.31648 -0.64616 -0.19112 -0.01229 0.21151 -1.87374 2.24804 0.83014 -1.00886 -0.05702 -0.10014 0.05561 0.01825 -0.05946 -0.04206 -0.00020 -0.00760 -0.00011 0.01265 -0.02951 0.02546 -0.02407 0.07393 0.06532 -0.01972 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17439 0.81371 0.74320 0.57965 0.89666 0.89816 0.78034 -0.07389 -0.02275 0.22914 1.17442 0.81375 0.75039 0.46113 0.89711 0.91171 0.75463 -0.23198 -0.17311 0.21457 1.17444 0.81378 0.75214 0.45706 0.90803 0.88901 0.75485 -0.09662 -0.28313 0.20131 1.17428 0.81398 0.71740 0.64344 0.84500 0.93883 0.84812 0.06474 0.17841 0.02491 1.17434 0.81403 0.71788 0.65394 0.87258 0.88451 0.84967 0.07518 0.15672 0.04594 1.17437 0.81381 0.75395 0.45188 0.91045 0.92354 0.76367 -0.30576 -0.12680 0.21657 1.17435 0.81398 0.75080 0.54783 0.92939 0.92851 0.76591 0.15713 0.07463 0.25368 1.17441 0.81397 0.75417 0.54626 0.91651 0.93007 0.76336 0.07007 0.21792 0.27144 1.17427 0.81428 0.72531 0.70163 0.90381 0.91222 0.88141 0.21382 0.22470 0.16785 1.17427 0.81428 0.72531 0.70164 0.90376 0.91222 0.88147 0.21376 0.22468 0.16795 1.17425 0.81426 0.72340 0.71239 0.90295 0.92517 0.87509 0.20523 0.23227 0.16572 1.17425 0.81426 0.72339 0.71249 0.90289 0.92523 0.87514 0.20520 0.23211 0.16589 1.17437 0.81398 0.75159 0.57217 0.94062 0.91512 0.76229 0.18543 0.09283 0.25330 1.17437 0.81398 0.75267 0.56756 0.92266 0.93514 0.75941 0.13678 0.15149 0.25144 1.17438 0.81408 0.75046 0.54727 0.92276 0.94185 0.75517 0.00064 0.15146 0.24831 1.17438 0.81409 0.75191 0.53326 0.92874 0.93330 0.75631 0.10041 0.02938 0.24554 0.52632 0.24429 0.52096 0.27476 0.51900 0.25786 0.51888 0.25851 0.51205 0.27444 0.51118 0.27542 0.51075 0.26398 0.51075 0.26395 0.51118 0.27540 0.51205 0.27444 0.51726 0.23848 0.51082 0.27575 0.51055 0.26146 0.51055 0.26146 0.51082 0.27575 0.51729 0.23836 0.51715 0.24475 0.51708 0.24478 0.51699 0.25609 0.51662 0.25462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.018616 0.427378 0.429123 -0.249100 -0.244790 0.424325 -0.396212 -0.458169 -0.719301 -0.719344 -0.730737 -0.730857 -0.461689 -0.465508 -0.306368 -0.267315 0.229385 0.204280 0.223135 0.222613 0.213514 0.213403 0.225267 0.225295 0.213417 0.213509 0.244265 0.213428 0.227983 0.227987 0.213425 0.244343 0.238102 0.238144 0.226928 0.228757 0.00000 2.22082393e-01 -1.81123005e-01 3.19666867e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5645 -0.4604 0.0008 0.7284 -90.0375 -88.8021 -103.0174 -0.3673 -0.0047 -0.0030 3.9149 5.1502 -9.0651 -0.3673 -0.0047 -0.0030 -70.5924 12.0920 0.0147 -21.2076 4.3429 0.0230 -9.2388 -1.9319 0.0067 0.0185 -2273.4391 -1943.5697 -474.7861 -18.4774 0.1032 -9.6073 0.1793 0.1760 0.2932 -705.3940 -518.3976 -457.9791 0.0369 0.0263 -4.1270 0 -620.826346 3.977E-9 2.729E-5 2.9106134,3.8290424,-6.7396558,-0.2730951,-0.0035242,-0.0022147 C01 [X(C16H20)] 0.2220824 -0.181123 0.0003197 @ -0.000020318 -0.000031050 0.000008440 -0.000054178 -0.000093268 0.000024757 -0.000057109 0.000007700 -0.000045035 0.000045685 0.000034858 -0.000008174 0.000000815 0.000092094 -0.000005021 0.000053000 0.000002578 0.000000427 0.000076026 -0.000044480 -0.000005618 -0.000007635 0.000022147 -0.000002460 -0.000033269 -0.000019149 -0.000032286 -0.000048882 -0.000023166 0.000054732 0.000019260 0.000027811 0.000055517 -0.000030695 -0.000005745 -0.000030601 -0.000008882 0.000036742 0.000009783 0.000022517 -0.000042896 -0.000002923 -0.000057325 0.000003433 -0.000007044 -0.000003344 0.000023084 0.000000405 -0.000017061 0.000021259 0.000012604 -0.000003404 -0.000042775 -0.000012471 0.000008398 0.000016740 -0.000011299 0.000019557 0.000000190 0.000001205 0.000004601 0.000007265 0.000001622 0.000004565 -0.000006063 0.000007950 -0.000009834 0.000002998 0.000000794 -0.000014558 -0.000001689 -0.000005340 0.000007069 -0.000010878 -0.000000437 0.000004935 0.000013945 -0.000004534 0.000054655 -0.000009995 -0.000013330 0.000011396 0.000033299 -0.000002816 -0.000006701 -0.000032084 -0.000011303 -0.000019312 -0.000032432 0.000016337 0.000004630 0.000019801 0.000007143 0.000055295 0.000011460 0.000001900 -0.000002164 -0.000000513 -0.000002317 -0.000000732 0.000005886 0.000000945 0.000007782 0.000004780 0.000001186 -0.000004785 0.000008116 -0.000002737 192.17119999999994 AuxInfo=1/0/N:9,10,11,12,15,16,13,14,7,8,4,5,6,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36C3C3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7s13;s8s14;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000090390 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:9,10,11,12,15,16,13,14,7,8,4,5,6,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36C3C3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7s13;s8s14;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25445.inp" -scrdir="/scratch/" chk=000090390-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000062 0.031935 0.007828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.502113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.7750185606 200 464 200 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:9,10,11,12,15,16,13,14,7,8,4,5,6,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36C3C3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7s13;s8s14;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.464382 0.000000 1.474785 2.645859 0.000000 2.680428 1.538411 3.293730 0.000000 2.749614 3.390678 1.554367 3.318894 0.000000 1.473591 2.484655 2.502209 3.958020 4.010846 0.000000 2.483223 1.407597 3.889290 2.470818 4.788370 2.797460 0.000000 2.476271 3.876174 1.410908 4.693134 2.451513 2.791652 4.947352 0.000000 3.735361 2.559610 4.368571 1.554027 4.303890 4.870505 3.035812 5.721935 0.000000 3.736128 2.559749 4.369517 1.554077 4.304018 4.871560 3.035796 5.723495 2.554576 0.000000 3.492394 3.783888 2.627963 3.366127 1.558007 4.794009 5.122553 3.534871 3.782531 4.586767 0.000000 3.491961 3.782469 2.628757 3.364689 1.558075 4.793937 5.120996 3.537108 4.585487 3.781122 2.634625 0.000000 2.539306 2.860817 3.839477 4.387418 5.269973 1.432292 2.410391 4.221584 5.108305 5.109005 5.919911 5.919204 0.000000 2.542471 3.825761 2.884908 5.208759 4.416889 1.433146 4.227911 2.412289 6.141470 6.143044 5.324258 5.325262 2.432405 0.000000 2.922466 2.492359 4.390227 3.825456 5.597173 2.453927 1.418014 5.121648 4.361809 4.362055 6.068928 6.067624 1.388704 3.722086 0.000000 2.918911 4.374693 2.508372 5.515246 3.822697 2.448036 5.123075 1.421432 6.506548 6.508411 4.822869 4.824951 3.716725 1.385875 4.896151 0.000000 2.767615 2.157387 2.848092 1.091412 2.431676 4.212750 3.384371 4.244718 2.141040 2.141138 2.449624 2.448399 4.945259 5.267100 4.634586 5.292153 0.000000 3.531816 4.400760 2.103396 4.426781 1.108137 4.575511 5.772617 2.332820 5.369397 5.369244 2.098459 2.098534 5.940096 4.650918 6.450022 3.746768 3.524651 0.000000 3.468972 2.154226 4.789108 2.587674 5.476136 3.893089 1.095697 5.944854 2.805412 2.805115 5.648940 5.647223 3.392952 5.322959 2.160965 6.202640 3.653933 6.524491 0.000000 3.466873 4.784829 2.154843 5.384653 2.538341 3.888070 5.949783 1.096646 6.386988 6.388542 3.579340 3.582313 5.317227 3.390533 6.203693 2.158226 4.753680 1.928730 6.906533 0.000000 4.211177 2.871934 5.110848 2.214116 5.263198 5.114715 2.802828 6.429077 1.105130 2.825057 4.839072 5.511211 5.039542 6.473688 4.052870 7.041457 3.077355 6.341684 2.235463 7.197663 0.000000 4.635986 3.516622 5.053264 2.198844 4.664847 5.873695 4.062296 6.426031 1.106578 2.796849 3.967182 4.746929 6.182286 7.104750 5.425357 7.348872 2.459357 5.692129 3.716825 6.966171 1.785455 0.000000 3.659862 2.793346 4.180846 2.209896 4.172191 4.720361 3.352384 5.422146 1.105512 3.525655 3.403477 4.809648 5.052024 5.874079 4.491322 6.178225 2.520755 5.148034 3.353712 6.056349 1.782335 1.793338 0.000000 3.661094 2.793389 4.182580 2.209959 4.172611 4.722026 3.352039 5.424994 3.525651 1.105498 4.811021 3.402410 5.052936 5.876742 4.491378 6.181527 2.521073 5.147967 3.352953 6.059252 3.845187 3.814252 4.387455 0.000000 4.636558 3.516752 5.053968 2.198944 4.664804 5.874543 4.062388 6.427293 2.797095 1.106572 4.747949 3.965753 6.182892 7.106052 5.425640 7.350421 2.459392 5.691798 3.716782 6.967441 3.166073 2.583028 3.814365 1.793321 0.000000 4.212048 2.872185 5.111821 2.214102 5.263365 5.115973 2.802963 6.430680 2.824823 1.105122 5.512538 4.837700 5.040509 6.475464 4.053349 7.043449 3.077379 6.341623 2.235150 7.199238 2.645834 3.165449 3.845104 1.782307 1.785416 0.000000 3.421599 3.293662 3.016741 2.623436 2.255411 4.779043 4.525979 4.163968 2.746918 3.924319 1.100041 3.050852 5.698410 5.566541 5.609359 5.327589 1.857470 3.072860 4.893339 4.432289 3.819209 2.904663 2.376737 4.375029 4.047033 4.766701 0.000000 4.522804 4.741381 3.559317 4.086077 2.190769 5.850121 6.087846 4.347424 4.425950 5.107753 1.106889 2.816246 6.992926 6.327881 7.106294 5.706468 3.069015 2.414817 6.526786 4.165726 5.524661 4.348728 4.131474 5.313750 5.047998 6.103593 1.781391 0.000000 3.717160 4.219957 2.831581 4.085639 2.190611 4.799297 5.470090 3.419060 4.317785 5.454504 1.105597 3.560699 5.949465 5.146474 6.243402 4.578525 3.329524 2.397670 6.083212 3.410939 5.300969 4.619077 3.679782 5.711488 5.706693 6.293327 1.775149 1.788199 0.000000 3.716302 4.217585 2.832761 4.083415 2.190787 4.799000 5.467375 3.422950 5.452575 4.315314 3.560795 1.105592 5.948065 5.148099 6.241016 4.582164 3.327837 2.398048 6.080249 3.416291 6.291182 5.705102 5.709664 3.677386 4.616734 5.298493 4.063967 3.777160 4.348468 0.000000 4.522497 4.740457 3.559770 4.085240 2.190694 5.850024 6.086773 4.348929 5.107249 4.424854 2.816278 1.106883 6.992372 6.328547 7.105340 5.707926 3.068375 2.414558 6.525615 4.167847 6.103048 5.047777 5.313165 4.130505 4.347562 5.523571 3.316292 2.545385 3.776942 1.788160 0.000000 3.421650 3.292260 3.017988 2.621517 2.255564 4.779582 4.524442 4.166609 3.922301 2.745328 3.050690 1.099973 5.698193 5.568268 5.608310 5.330309 1.855649 3.072955 4.891459 4.435388 4.764805 4.045081 4.372906 2.376076 2.902906 3.817746 3.073373 3.315729 4.063900 1.775116 1.781197 0.000000 3.515446 3.956915 4.678668 5.483477 6.177794 2.176461 3.418113 4.796958 6.162533 6.163366 6.867324 6.866835 1.096380 2.602163 2.166977 3.987034 6.027961 6.743548 4.313628 5.864499 6.035028 7.247452 6.056016 6.057154 7.248187 6.036156 6.707631 7.947861 6.803135 6.802098 7.947442 6.707705 0.000000 3.518843 4.663480 3.981005 6.124339 5.512284 2.178860 4.802605 3.421351 6.995857 6.997473 6.391896 6.392847 2.605176 1.096374 3.993111 2.166488 6.280467 5.710944 5.871342 4.311245 7.210741 8.005545 6.719423 6.722107 8.006912 7.212613 6.603144 7.404582 6.155727 6.157257 7.405220 6.604846 2.292815 0.000000 4.017266 3.472496 5.485263 4.654133 6.676558 3.455037 2.186255 6.184556 5.011424 5.011478 7.096146 7.094674 2.169581 4.601515 1.095105 5.858364 5.558406 7.542988 2.485859 7.272958 4.484936 6.044695 5.189674 5.189373 6.044859 4.485193 6.566584 8.124780 7.262452 7.259766 8.123682 6.565315 2.520904 4.678107 0.000000 4.013473 5.469719 3.482918 6.591771 4.630161 3.451798 6.187406 2.186119 7.569865 7.571985 5.617155 5.619806 4.600613 2.168946 5.861632 1.095061 6.315288 4.331341 7.273533 2.474847 8.119203 8.393841 7.195984 7.199757 8.395641 8.121465 6.230373 6.415857 5.272715 5.277451 6.417798 6.233654 4.677714 2.524330 6.768662 0.000000 C16H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:9,10,11,12,15,16,13,14,7,8,4,5,6,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36C3C3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7s13;s8s14;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6179200 0.5484870 0.3348244 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8806 LenP2D= 29416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.86D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -620.504543630658 -620.621560035645 -0.117016404987 -620.820411481774 -0.198851446129 -620.818259045890 0.002152435884 -620.825573994710 -0.007314948820 -620.826301613286 -0.000727618576 -620.826347136856 -0.000045523570 -620.826355441270 -0.000008304414 -620.826305050710 0.000050390559 -620.826305413308 -0.000000362597 -620.826305362091 0.000000051217 -620.826305563247 -0.000000201156 -620.826305572863 -0.000000009616 -620.826305573157 -0.000000000294 -620.826305573216 -0.000000000059 -620.826305573198 0.000000000018 -620.826305573217 -0.000000000019 -620.826305573 17 6.173869493251e+02 -3.602837193082e+03 1.282848919623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085722. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 4.93D+02 1.20D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 1.18D+02 2.40D+00. 108 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 4.61D-01 6.74D-02. 108 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 1.13D-04 8.76D-04. 58 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 1.56D-08 1.07D-05. 6 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 1.29D-12 8.91D-08. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 1.51D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.681 7.480 209.595 0.009 0.013 105.704 398.915 30.010 432.639 0.027 0.043 163.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2668.800S 2017-06-16T21:03:33.000+02:00 -9.92041 -9.91395 -9.91097 -9.90988 -9.90942 -9.89990 -9.89862 -9.89836 -9.89805 -9.89712 -9.89619 -9.89401 -9.88130 -9.88128 -9.88115 -9.88114 -0.78817 -0.74858 -0.73165 -0.70778 -0.67314 -0.66436 -0.63544 -0.61685 -0.60990 -0.56465 -0.55730 -0.54295 -0.51639 -0.48255 -0.45420 -0.44665 -0.43570 -0.41127 -0.39690 -0.38233 -0.37846 -0.37597 -0.36753 -0.36709 -0.35974 -0.35192 -0.34149 -0.33237 -0.33169 -0.32767 -0.32549 -0.30111 -0.30029 -0.29742 -0.29086 -0.27809 -0.27492 -0.26935 -0.26715 -0.23859 -0.21565 -0.18217 -0.06322 -0.03643 -0.00434 0.05368 0.08248 0.08852 0.09349 0.09760 0.11411 0.11543 0.12212 0.12460 0.12658 0.12745 0.13617 0.14311 0.14390 0.15199 0.15288 0.16651 0.17218 0.17483 0.18049 0.18469 0.18592 0.19099 0.19760 0.20145 0.21066 0.21581 0.22001 0.22851 0.23341 0.24729 0.25381 0.26807 0.26980 0.27623 0.27994 0.28970 0.30504 0.30932 0.31537 0.31816 0.33017 0.33193 0.34289 0.34373 0.35425 0.36211 0.36994 0.37091 0.37452 0.37968 0.38188 0.39147 0.39383 0.39865 0.40512 0.41356 0.42506 0.42706 0.43473 0.43849 0.44372 0.45054 0.46011 0.46421 0.48005 0.49901 0.50028 0.51158 0.53474 0.54742 0.56516 0.56935 0.58202 0.61451 0.62064 0.63484 0.64829 0.65220 0.66571 0.67501 0.69850 0.73292 0.77740 0.80928 0.81687 0.84599 0.85766 0.91590 0.92266 0.94089 0.96267 0.96352 0.98308 0.98445 0.99034 1.00192 1.01178 1.05758 1.07058 1.08731 1.09144 1.10133 1.12493 1.13051 1.14547 1.15061 1.16399 1.20032 1.20245 1.22949 1.23107 1.24752 1.26415 1.28008 1.29331 1.33301 1.35260 1.36068 1.37124 1.47743 1.49869 1.52527 22.31588 22.50013 22.57164 22.57818 22.60881 22.62295 22.62816 22.63720 22.65574 22.68422 22.70058 22.70865 22.72254 22.75420 22.79228 22.80064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.018519 0.427422 0.428992 -0.249293 -0.244743 0.424186 -0.395895 -0.458182 -0.719277 -0.719320 -0.730641 -0.730760 -0.461676 -0.465582 -0.306356 -0.267323 0.229400 0.204264 0.223073 0.222630 0.213517 0.213411 0.225261 0.225289 0.213425 0.213511 0.244232 0.213404 0.227961 0.227963 0.213400 0.244311 0.238082 0.238148 0.226925 0.228760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C C C C C C C C C -0.018519 0.427422 0.428992 -0.019894 -0.040479 0.424186 -0.172822 -0.235552 -0.067088 -0.067095 -0.045045 -0.045086 -0.223593 -0.227434 -0.079431 -0.038563 0.00000 -2.08702276e-01 1.96129936e-01 3.07623079e-04 2.08681337e+02 7.47963932e+00 2.09594593e+02 9.22002389e-03 1.34009350e-02 1.05704129e+02 -15.0829 -10.8296 -6.4574 -0.0007 -0.0004 0.0002 15.9356 84.8151 107.7506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.1774 84.6423 107.7199 119.8605 148.1039 157.3063 166.7256 181.9261 212.9125 222.8297 228.8333 240.4767 266.3968 302.3109 310.3559 355.7936 388.7530 434.4432 473.7843 479.3799 500.9893 526.6976 534.4571 570.0216 619.0787 631.8727 670.2225 750.9209 771.3582 781.1380 784.5008 840.3874 852.6119 880.6980 900.7453 914.8893 922.2904 927.7944 937.9530 953.6665 965.0150 975.3644 987.2204 1009.1797 1035.3719 1095.5066 1099.1400 1116.3798 1128.3961 1132.6995 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